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ZrTlAg2F8

Alexandria ALEX

Alex-ID: agm004885409 · Space group: C2/m (#12)

Basic Information

Formula
ZrTlAg2F8
Alex-ID
agm004885409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.13
ų
Cell a
5.4039
Å
Cell b
5.4039
Å
Cell c
8.0345
Å
α angle
82.54
°
β angle
82.54
°
γ angle
85.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlAg2F8
Zr
1.00 · 8.3%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-2.5805
eV/atom
Corrected total energy
-58.9476
eV
Raw total energy
-58.9476
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0579
eV
DOS at Fermi level
4.3216
Total magnetisation
1.0466
μB

Additional Information

Prototype ID

ABC2D8_411_spg2

Decomposition

TlAgF4 ZrAg2F6 ZrTl2F6

Computed at

2022-12-23 05:40:02.999907

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004885409).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004885409
data_agm004885409
_cell_length_a     5.40391
_cell_length_b     5.40391
_cell_length_c     8.03452
_cell_angle_alpha  82.53910
_cell_angle_beta   82.53910
_cell_angle_gamma  85.16708
_cell_volume       230.12757
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.53832 0.53832 0.27283 1.00000
  Ag2 Ag 0.46168 0.46168 0.72717 1.00000
  F1 F 0.81797 0.20097 0.81362 1.00000
  F2 F 0.73806 0.73806 0.03755 1.00000
  F3 F 0.66941 0.66941 0.51329 1.00000
  F4 F 0.33059 0.33059 0.48671 1.00000
  F5 F 0.26194 0.26194 0.96245 1.00000
  F6 F 0.20097 0.81797 0.81362 1.00000
  F7 F 0.79903 0.18203 0.18638 1.00000
  F8 F 0.18203 0.79903 0.18638 1.00000
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